N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C13H18N2O2S — CID 113472799

IUPACN-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCSCC(C)NC(=O)C1CNc2ccccc2O1
InChIInChI=1S/C13H18N2O2S/c1-9(8-18-2)15-13(16)12-7-14-10-5-3-4-6-11(10)17-12/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyBEAMDXNXUQZJPW-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.73
Rot. Bonds4

About N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 113472799) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID113472799
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCSCC(C)NC(=O)C1CNc2ccccc2O1
InChIInChI=1S/C13H18N2O2S/c1-9(8-18-2)15-13(16)12-7-14-10-5-3-4-6-11(10)17-12/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyBEAMDXNXUQZJPW-UHFFFAOYSA-N
XLogP1.73
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 64643578
N-[1-(ethylamino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43401495
N-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24706737
N-methyl-N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 112659382
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 106247663
N-methyl-N-(1-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 115985787
4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid
CID 61157734
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43242556
N-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43500038
N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 79107400
N-(2-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24701248

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 113472799) is N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is CSCC(C)NC(=O)C1CNc2ccccc2O1.
What is the InChIKey of N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is BEAMDXNXUQZJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(8-18-2)15-13(16)12-7-14-10-5-3-4-6-11(10)17-12/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 266.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 113472799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).